GENERAL INFO

Title: 000055967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 3 F 3 N 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2227.97873897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2832 5.3935 -0.2115 5.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6676 -125.0988 -127.7011 -0.9172 -0.2815 0.1125

JOB |

Energies

Energy Value Units
SCF Done: -2227.97869217 Eh
Zero-point correction 0.160979 Eh
Thermal correction to Energy 0.178794 Eh
Thermal correction to Enthalpy 0.179738 Eh
Thermal correction to Gibbs Free Energy 0.113320 Eh
Sum of electronic and zero-point Energies -2227.817713 Eh
Sum of electronic and thermal Energies -2227.799898 Eh
Sum of electronic and thermal Enthalpies -2227.798954 Eh
Sum of electronic and thermal Free Energies -2227.865373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9490 5.5270 -0.0153 5.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0627 -122.9410 -127.6852 1.8362 -0.0307 0.0453

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